MMsINC Database Search


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MMsINC code: MMs03363567

Type: Neutral
Formula: C₉H₇N₃OS₂

SMILES:

SC(=S)N=Nc1c2c([nH]c1O)cccc2

InChI:

InChI=1/C9H7N3OS2/c13-8-7(11-12-9(14)15)5-3-1-2-4-6(5)10-8/h1-4,10,13H,(H,14,15)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1347 kcal/mol

Physical Properties
Molecular Weight: 237.307 g/mol	logS: -4.37804	SlogP: 3.1719	Reactive groups: 0

Topological Properties
Globularity: 0.00314378	Sterimol/B1: 2.30774	Sterimol/B2: 2.35826	Sterimol/B3: 3.01209
Sterimol/B4: 5.9385	Sterimol/L: 13.8548

Surface and Volume Properties
Accessible surface: 432.448	Positive charged surface: 177.577	Negative charged surface: 249.027	Volume: 199.5
Hydrophobic surface: 225.945	Hydrophilic surface: 206.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.